Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.3751,1.0157,.7014;-.7302,2.3052,-.7643;1.5832,.1366,-2.1828;3.7225,.2074,1.8362;2.4838,.4773,-.1021;4.0606,-1.0639,-.0539;-3.0913,1.4337,1.1875;-3.2303,.829,-.1784;-1.9149,.703,.5579;-3.731,.7523,2.372;-3.0788,2.9375,1.3076;-4.0328,-.3846,-.4372;-.7324,1.4353,.0698;-4.9998,-.5124,-1.3522;-5.7286,-1.8114,-1.5233;-5.4471,.576,-2.2806;1.6367,1.545,.325;2.3735,-.1451,-1.3175;3.4681,-.1141,.6985;3.4176,-1.2305,-1.3319;5.0548,-1.9748,.4514;4.4883,-3.256,.8704;4.0258,-4.3089,1.2162;-3.214,1.5582,-.9812;-1.6934,-.2618,1.002;-3.6839,-.3345,2.3139;-3.238,1.0533,3.2985;-4.7832,1.0339,2.4517;-4.0963,3.301,1.4652;-2.4811,3.2584,2.1637;-2.6918,3.437,.4215;-3.8021,-1.2504,.1773;-6.798,-1.6915,-1.3292;-5.6423,-2.1773,-2.5503;-5.3516,-2.5883,-.8579;-4.9919,1.5441,-2.0781;-5.224,.3145,-3.3192;-6.5312,.7051,-2.2238;1.5438,2.2801,-.4718;2.082,2.0201,1.1962;2.9406,-2.2099,-1.4357;4.1087,-1.0944,-2.1671;5.5713,-1.5055,1.2895;5.8075,-2.1414,-.322;3.6155,-5.2444,1.5253; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1369 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1021 ENuc 1898.3997148362 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.541e-05 Time for diagonalization 0.253 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.200 sec Total time needed 0.458 sec 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.3751,1.0157,.7014;-.7302,2.3052,-.7643;1.5832,.1366,-2.1828;3.7225,.2074,1.8362;2.4838,.4773,-.1021;4.0606,-1.0639,-.0539;-3.0913,1.4337,1.1875;-3.2303,.829,-.1784;-1.9149,.703,.5579;-3.731,.7523,2.372;-3.0788,2.9375,1.3076;-4.0328,-.3846,-.4372;-.7324,1.4353,.0698;-4.9998,-.5124,-1.3522;-5.7286,-1.8114,-1.5233;-5.4471,.576,-2.2806;1.6367,1.545,.325;2.3735,-.1451,-1.3175;3.4681,-.1141,.6985;3.4176,-1.2305,-1.3319;5.0548,-1.9748,.4514;4.4883,-3.256,.8704;4.0258,-4.3089,1.2162;-3.214,1.5582,-.9812;-1.6934,-.2618,1.002;-3.6839,-.3345,2.3139;-3.238,1.0533,3.2985;-4.7832,1.0339,2.4517;-4.0963,3.301,1.4652;-2.4811,3.2584,2.1637;-2.6918,3.437,.4215;-3.8021,-1.2504,.1773;-6.798,-1.6915,-1.3292;-5.6423,-2.1773,-2.5503;-5.3516,-2.5883,-.8579;-4.9919,1.5441,-2.0781;-5.224,.3145,-3.3192;-6.5312,.7051,-2.2238;1.5438,2.2801,-.4718;2.082,2.0201,1.1962;2.9406,-2.2099,-1.4357;4.1087,-1.0944,-2.1671;5.5713,-1.5055,1.2895;5.8075,-2.1414,-.322;3.6155,-5.2444,1.5253; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.3751,1.0157,.7014;-.7302,2.3052,-.7643;1.5832,.1366,-2.1828;3.7225,.2074,1.8362;2.4838,.4773,-.1021;4.0606,-1.0639,-.0539;-3.0913,1.4337,1.1875;-3.2303,.829,-.1784;-1.9149,.703,.5579;-3.731,.7523,2.372;-3.0788,2.9375,1.3076;-4.0328,-.3846,-.4372;-.7324,1.4353,.0698;-4.9998,-.5124,-1.3522;-5.7286,-1.8114,-1.5233;-5.4471,.576,-2.2806;1.6367,1.545,.325;2.3735,-.1451,-1.3175;3.4681,-.1141,.6985;3.4176,-1.2305,-1.3319;5.0548,-1.9748,.4514;4.4883,-3.256,.8704;4.0258,-4.3089,1.2162;-3.214,1.5582,-.9812;-1.6934,-.2618,1.002;-3.6839,-.3345,2.3139;-3.238,1.0533,3.2985;-4.7832,1.0339,2.4517;-4.0963,3.301,1.4652;-2.4811,3.2584,2.1637;-2.6918,3.437,.4215;-3.8021,-1.2504,.1773;-6.798,-1.6915,-1.3292;-5.6423,-2.1773,-2.5503;-5.3516,-2.5883,-.8579;-4.9919,1.5441,-2.0781;-5.224,.3145,-3.3192;-6.5312,.7051,-2.2238;1.5438,2.2801,-.4718;2.082,2.0201,1.1962;2.9406,-2.2099,-1.4357;4.1087,-1.0944,-2.1671;5.5713,-1.5055,1.2895;5.8075,-2.1414,-.322;3.6155,-5.2444,1.5253; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2723 GEPOL Volume 2223.9148 GEPOL Surface-area 1335.4222 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1071.54807737 1898.39971484 -2969.94779220 -5229.42799158 2259.48019937 -0.04294599 -2138.40812180 1066.86004443 2.00439423 85.000027527531 85.000027527531 170.000055055063 -102.622224708838 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.8608 -523.3569 -523.1277 -523.0611 -394.1627 -393.8447 -283.7778 -283.4661 -283.3317 -282.3729 -281.5071 -281.1447 -280.3251 -280.0771 -279.9865 -279.8725 -279.7726 -279.7346 -279.2983 -279.1881 -279.1624 -279.1565 -279.1450 -33.8564 -33.0954 -32.2630 -31.2995 -30.3718 -28.9325 -27.3651 -25.2536 -25.1325 -23.9291 -23.4771 -23.1079 -22.5730 -22.0139 -21.7926 -21.7189 -20.7102 -20.3295 -19.0707 -18.5867 -18.0665 -17.7395 -17.4914 -17.4378 -16.9070 -16.6148 -16.3087 -16.1698 -15.7673 -15.6420 -15.5606 -15.3767 -15.2170 -15.0085 -14.7208 -14.4902 -14.4792 -14.3361 -14.2564 -14.0164 -13.8008 -13.7136 -13.3821 -13.1171 -12.8625 -12.8477 -12.7220 -12.5125 -12.3470 -12.0469 -11.6762 -11.3914 -11.1293 -11.0095 -10.8449 -10.7195 -10.4823 -10.3679 -10.2678 -10.0271 -9.7639 -8.4423 1.6323 2.0490 2.6682 2.7536 2.9831 3.2658 3.3283 3.5734 3.8086 3.9792 4.1958 4.3949 4.5670 4.6273 4.7654 4.8228 4.8622 5.0732 5.1619 5.1835 5.3156 5.3553 5.5436 5.6241 5.7044 5.8661 5.9549 6.1123 6.2537 6.3476 6.4096 6.4838 6.5444 6.6559 6.8625 6.8675 6.9701 7.0609 7.1380 7.2955 7.3942 7.6535 7.7642 7.8140 8.0007 8.0693 8.1447 8.2568 8.4861 8.5163 8.5646 8.7973 9.0348 9.0751 9.1750 9.3483 9.6412 9.7792 9.9553 10.0902 10.1872 10.3520 10.4846 10.5942 10.6742 10.8506 10.8889 11.0864 11.1316 11.1985 11.4024 11.4500 11.5694 11.7024 11.8305 12.1307 12.1583 12.3157 12.3432 12.4903 12.6700 12.7482 12.8407 12.8562 13.0959 13.1659 13.2613 13.3971 13.4246 13.5217 13.6489 13.6923 13.7594 13.9072 14.0336 14.1703 14.2489 14.3212 14.5093 14.6149 14.8486 14.8752 15.0288 15.0781 15.1035 15.1482 15.1968 15.2905 15.4114 15.4910 15.5535 15.6327 15.7404 15.8048 16.0187 16.0439 16.1927 16.3805 16.4917 16.5462 16.6063 16.7043 16.8475 16.9817 17.2052 17.2582 17.3374 17.4161 17.5463 17.5791 17.7651 17.9238 18.1327 18.2244 18.4271 18.5985 18.6968 18.7632 18.9396 19.0375 19.1895 19.3892 19.5319 19.7022 19.7869 19.9201 20.1191 20.2840 20.4834 20.6308 20.6618 20.7504 20.9290 21.2285 21.4636 21.5015 21.7874 21.9905 22.0583 22.1381 22.4226 22.7628 23.1111 23.3571 23.4198 23.7528 23.8455 24.0864 24.1913 24.2867 24.5386 24.6577 24.7513 25.1125 25.3249 25.5290 25.6787 25.9501 26.1236 26.2694 26.3529 26.5156 26.6870 26.8413 26.9199 27.1254 27.1574 27.2456 27.5208 27.6786 27.8530 27.9477 28.1679 28.2854 28.4190 28.5944 28.6951 28.8390 28.9859 29.0847 29.2919 29.3393 29.3791 29.5494 29.6593 29.8765 30.0766 30.2565 30.3342 30.4376 30.6489 30.8195 31.0418 31.1845 31.3421 31.4413 31.5614 31.6760 31.7588 31.9606 32.1302 32.2207 32.3956 32.4193 32.5919 32.7296 32.8916 33.0106 33.0699 33.2660 33.3898 33.6290 33.6950 33.9198 34.1039 34.2093 34.3410 34.6645 34.9025 34.9987 35.0404 35.1881 35.4655 35.6047 35.8860 36.0622 36.0930 36.1824 36.5092 36.6775 36.7213 36.9272 37.0414 37.1279 37.3162 37.4734 37.6838 37.8726 37.9810 38.3408 38.5062 38.6564 38.9505 38.9757 39.1133 39.2759 39.3794 39.5436 39.8163 39.9884 40.1517 40.3369 40.5698 40.6761 40.9560 40.9968 41.2387 41.5807 41.6343 41.7614 41.8893 42.0954 42.1390 42.2387 42.3060 42.4431 42.5056 42.5580 42.6116 42.8121 43.0270 43.1231 43.3031 43.3831 43.5231 43.7732 43.8389 44.0200 44.1066 44.1641 44.1931 44.3454 44.4762 44.6215 44.7638 45.1540 45.1804 45.3188 45.4408 45.5032 45.7096 45.8904 45.9581 46.2067 46.2540 46.5687 46.6868 46.7356 46.9659 47.0003 47.1950 47.5648 47.6702 47.8402 47.9289 48.0811 48.1098 48.3175 48.6250 48.7222 48.9288 49.2685 49.5196 49.8206 50.2226 50.3769 50.5431 50.9659 51.0830 51.3513 51.6469 51.7522 52.0547 52.3124 52.5865 52.8036 53.0306 53.3913 53.5062 53.6121 54.3026 55.0386 55.0962 55.2143 55.5105 56.1586 56.3759 56.5831 56.6681 56.8427 57.3718 57.5761 57.7140 58.2851 58.5883 58.6235 59.2605 59.3712 59.4176 59.5039 59.9688 60.0842 60.0955 60.3959 60.8896 61.3679 61.6172 61.7143 62.0832 62.3294 62.6623 62.9038 62.9258 63.1303 63.3182 63.7884 64.1063 64.2796 64.2940 64.8446 65.2463 65.5600 65.6303 66.0110 66.2241 66.6770 67.1317 67.3012 67.7836 68.0792 68.2897 68.7892 69.0935 69.5985 69.9568 70.1813 70.2477 70.2936 70.7221 70.8630 71.2345 71.4878 71.6220 71.8358 72.1153 72.3662 72.4759 72.6597 72.8727 73.0006 73.2610 73.2677 73.4213 73.5872 73.7597 73.9430 74.1652 74.4386 74.5695 74.8773 74.9197 75.1150 75.2486 75.4645 75.9839 76.3765 76.5753 76.8200 76.9543 77.0097 77.2708 77.4089 77.5065 77.6609 77.8699 77.9238 78.1581 78.3799 78.6199 78.7104 78.9494 79.0779 79.2257 79.2558 79.4527 79.5260 79.7024 79.9726 80.1388 80.2364 80.4015 80.6945 80.7427 80.7509 80.8755 81.1235 81.1979 81.4109 81.4860 81.7817 81.8408 81.9083 82.1083 82.1627 82.3866 82.4689 82.5773 82.7158 82.8905 83.0271 83.1185 83.2232 83.2814 83.4485 83.6328 83.7675 83.8140 83.9793 84.1635 84.2045 84.4408 84.5736 84.7168 84.7969 84.9166 85.1264 85.2575 85.3391 85.6058 85.6964 85.8165 85.9428 86.0394 86.1654 86.2498 86.4939 86.6415 86.7803 86.9234 86.9706 87.0242 87.1779 87.4042 87.5095 87.8182 87.8693 88.0670 88.1385 88.4006 88.6711 88.8055 88.9503 89.1376 89.3237 89.4132 89.5356 89.8782 89.9511 90.1247 90.2493 90.4544 90.5519 90.6992 90.8323 91.0894 91.3225 91.5358 91.6087 91.8989 92.0702 92.2419 92.4124 92.5284 92.7747 92.8691 92.9481 93.0406 93.2597 93.3100 93.3806 93.4935 93.6450 93.7112 93.8468 94.0797 94.1203 94.3652 94.6835 94.7850 94.8610 95.0327 95.2388 95.4052 95.4985 95.6158 95.7741 95.8848 96.1329 96.2875 96.6826 96.8304 97.0676 97.0958 97.3202 97.4025 97.7513 97.9079 97.9886 98.0424 98.2012 98.3553 98.6748 98.7486 98.8381 99.1155 99.2293 99.4790 99.5965 99.8003 99.9719 100.1072 100.2245 100.5525 100.6670 100.9981 101.0512 101.2178 101.4876 101.5254 101.6944 101.9196 101.9495 102.0410 102.2761 102.5912 102.6749 102.9647 103.1588 103.2953 103.4189 103.6223 103.8711 104.3031 104.4126 104.5798 104.7138 104.8119 104.9629 105.2081 105.2683 105.4131 105.8215 105.9279 105.9954 106.2395 106.4715 106.8414 107.3784 107.4402 107.6132 107.8934 108.1341 108.2187 108.4052 108.6548 108.7573 108.9031 109.0155 109.1957 109.5214 109.5355 109.7644 109.8170 110.0320 110.4374 110.5119 110.7517 110.9172 111.0595 111.1046 111.2597 111.4022 111.6226 111.7102 111.9198 112.0957 112.3977 112.4913 112.7219 112.8204 112.9336 113.1651 113.3403 113.4641 113.5841 113.7928 113.8500 114.0594 114.5521 114.6807 114.9265 114.9440 115.0711 115.1422 115.3726 115.5901 115.7856 115.8101 116.0244 116.1214 116.3271 116.5685 116.7481 116.8715 116.9636 117.0953 117.2788 117.3875 117.5067 117.5822 117.7373 117.8832 118.1022 118.2851 118.5465 119.0459 119.2212 119.5294 119.5879 119.7185 119.7935 119.8454 120.3584 120.4763 120.5475 120.9151 121.1698 121.2426 121.4461 121.5592 121.7951 122.2985 122.5669 122.8642 123.2966 123.5257 123.6198 123.9250 124.2760 124.7718 124.9952 125.4875 125.5498 125.9098 126.1350 126.3630 126.6151 126.9513 127.5784 127.6011 127.8117 128.0761 128.3500 128.5093 128.9892 129.0808 129.1990 129.3545 129.5806 129.7112 129.8391 130.2410 130.5254 130.6329 130.8442 130.9407 131.1105 131.2832 131.5645 132.0453 132.1218 132.2035 132.5300 133.2584 133.5204 133.7665 133.9153 134.2748 134.4811 134.6786 134.7400 134.8480 135.1788 135.6490 136.0037 136.7056 137.4975 137.6236 137.7315 138.3815 138.5363 138.9738 139.1052 139.4310 139.6315 139.7960 140.0927 140.2018 140.7495 140.9279 141.0021 141.2338 141.7053 141.7732 141.9025 142.2682 142.5977 142.6632 142.8090 142.9636 143.1561 143.2586 143.6256 143.8450 143.9188 144.0191 144.4534 144.7743 144.8949 145.0219 145.2267 145.2394 145.5480 145.6705 145.7465 145.8704 146.0266 146.2764 146.3245 146.5581 146.6863 147.0101 147.1083 147.2531 147.6233 148.0870 148.2529 148.4103 148.6207 149.0138 149.0224 149.1154 149.2999 149.7870 149.8658 149.8794 150.0509 150.1158 150.3766 150.5637 150.8261 151.1730 151.3704 151.4144 151.6374 151.8132 151.8892 152.0682 152.4414 152.6779 153.0366 153.2673 153.4210 153.6718 154.0407 154.0779 154.4385 154.7161 154.8011 155.2169 155.5573 156.6478 156.7475 157.3164 157.5952 157.7059 157.7703 157.8637 158.2855 158.5691 159.0202 159.1397 159.5917 159.7902 159.8398 160.0534 160.4288 160.8531 161.4170 161.6593 162.0458 162.9697 163.5816 163.7917 164.2389 165.9888 166.9155 167.7177 168.3714 168.7591 169.3289 171.4806 171.8439 172.2269 173.2976 173.4955 176.1917 176.3211 176.3415 177.1345 177.6325 179.2341 179.6901 181.3188 182.8770 183.1874 184.1086 186.4546 187.9467 188.1180 188.4836 188.9130 192.4714 192.6581 194.6395 195.5950 195.9950 196.2813 196.7665 197.9795 200.6041 204.2728 206.8308 621.3866 627.5113 630.5207 635.0373 635.5555 638.3232 640.5050 642.2902 642.8993 643.4506 644.7934 645.6568 647.4885 649.1491 649.5973 650.1562 651.4716 903.0477 905.7196 1198.5664 1198.9542 1199.9856 1210.2307 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.277743 -0.454200 -0.446056 -0.485895 -0.118131 -0.159567 0.108337 0.043795 -0.133700 -0.264065 -0.275772 -0.280446 0.417864 -0.038234 -0.221059 -0.254676 0.064579 0.296459 0.387190 0.006840 -0.064056 -0.424432 0.067919 0.089100 0.093376 0.087716 0.098242 0.097192 0.096952 0.098443 0.092391 0.116824 0.093551 0.092701 0.087737 0.091159 0.098446 0.092947 0.141691 0.130834 0.125286 0.123109 0.132162 0.141740 0.283449 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 8.2777 8.4542 8.4461 8.4859 7.1181 7.1596 5.8917 5.9562 6.1337 6.2641 6.2758 6.2804 5.5821 6.0382 6.2211 6.2547 5.9354 5.7035 5.6128 5.9932 6.0641 6.4244 5.9321 0.9109 0.9066 0.9123 0.9018 0.9028 0.9030 0.9016 0.9076 0.8832 0.9064 0.9073 0.9123 0.9088 0.9016 0.9071 0.8583 0.8692 0.8747 0.8769 0.8678 0.8583 0.7166 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2777 -0.4542 -0.4461 -0.4859 -0.1181 -0.1596 0.1083 0.0438 -0.1337 -0.2641 -0.2758 -0.2804 0.4179 -0.0382 -0.2211 -0.2547 0.0646 0.2965 0.3872 0.0068 -0.0641 -0.4244 0.0679 0.0891 0.0934 0.0877 0.0982 0.0972 0.0970 0.0984 0.0924 0.1168 0.0936 0.0927 0.0877 0.0912 0.0984 0.0929 0.1417 0.1308 0.1253 0.1231 0.1322 0.1417 0.2834 2.1102 2.0600 2.0740 2.0412 3.1234 3.1910 3.7111 3.7599 3.8395 3.9061 3.9082 3.8778 4.1851 3.7485 3.9240 3.9434 3.8704 4.1999 4.3155 3.8921 3.9025 3.7399 3.5743 1.0356 1.0365 1.0055 1.0024 1.0023 1.0003 1.0001 1.0171 1.0105 0.9964 0.9957 1.0090 1.0087 0.9962 0.9978 1.0190 1.0137 1.0060 1.0070 1.0038 0.9849 0.9479 2.1102 2.0600 2.0740 2.0412 3.1234 3.1910 3.7111 3.7599 3.8395 3.9061 3.9082 3.8778 4.1851 3.7485 3.9240 3.9434 3.8704 4.1999 4.3155 3.8921 3.9025 3.7399 3.5743 1.0356 1.0365 1.0055 1.0024 1.0023 1.0003 1.0001 1.0171 1.0105 0.9964 0.9957 1.0090 1.0087 0.9962 0.9978 1.0190 1.0137 1.0060 1.0070 1.0038 0.9849 0.9479 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1597 0.8833 1.9234 1.9697 1.9134 0.9428 1.1371 1.0588 1.2684 0.9427 0.9041 0.8771 0.8702 0.9516 0.9521 0.9357 0.9878 1.0028 1.0347 1.0082 0.9866 0.9905 0.9941 0.9892 0.9945 0.9831 1.8535 0.9766 0.9649 0.9639 0.9833 0.9790 0.9999 1.0043 0.9825 0.9839 0.9846 0.9744 0.9865 0.9666 0.9631 1.0808 -0.1220 0.9921 0.9935 2.7007 0.9449 0 12 0 16 1 12 2 17 3 18 4 16 4 17 4 18 5 18 5 19 5 20 6 7 6 8 6 9 6 10 7 8 7 11 7 23 8 12 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 13 11 31 13 14 13 15 14 32 14 33 14 34 15 35 15 36 15 37 16 38 16 39 17 19 19 40 19 41 20 21 20 22 20 42 20 43 21 22 22 44 -0.019847894 -1071.567925261879 -35.64555 36.29419 0.64863 -0.46840 -1.07479 -1.54319 -0.31127 0.33174 0.02047 1.67409 4.25521